Ethanol, 1-ethoxy-2,2,2-trifluoro- (HCID 9897)

Names & identifiers

Preferred name: Ethanol, 1-ethoxy-2,2,2-trifluoro-
IUPAC: 1-ethoxy-2,2,2-trifluoroethanol
English name: Trifluoroacetaldehyde ethyl hemiacetal
Molecular formula: C4H7F3O2
Molecular weight: 144.09

Names & synonyms

433-27-2Trifluoroacetaldehyde ethyl hemiacetalETHANOL, 1-ETHOXY-2,2,2-TRIFLUORO-BRN 0906797Trifluoroacetaldehyde hemiethylacetalEINECS 207-087-6NSC 65431DTXSID308705364-01-00-03133 (Beilstein Handbook Reference)RefChem:138201DTXCID50818253KLXJPQNHFFMLIG-UHFFFAOYSA-N

Show more names

TFAL-ETOHfluoralethylhemiacetal(contains ca. 10% Ethanol)1-Ethoxy-2,2,2-trifluorethanol1-ethoxy-2,2,2-trifluoro-ethano2,2,2-Trifluoro-1-ethoxyethanolTrifluoroacetaldehyde ethyl acetalTrifluroacetaldehyde ethylhemiacetal

1-Ethoxy-2,2,2-trifluoroethanolFluoral ethyl hemiacetal1-ethoxy-2,2,2-trifluoroethan-1-olMFCD00000441TRIFLUOROACETALDEHYDEETHYLHEMIACETAL1-ethoxy-2,2,2-trifluoro-ethanolTrifluoroacetaldehyde ethyl hemiacetal (tech.)1-Ethoxy-2,2-trifluoroethanol

Database identifiers

CAS: 433-27-2
PubChem CID: 9897
DTXSID: DTXSID30870536
ChEMBL: CHEMBL1979687
EC Number: 207-087-6
Nikkaji: J49.833E

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 80.4

Physicochemical properties

Boiling point: 104 · 104-105 °C/745 mmHg (lit.)
Density: 1.221 g/mL · 1.221 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.342(lit.)
Flash point: 97 °F · 97 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Ethyl Acetate
pka: 10.57 · 10.57±0.20(Predicted)
form: Liquid
Specific Gravity: 1.241 · 1.241
color: Clear colorless
BRN: 906797 · 906797
InChI: 1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
InChIKey: KLXJPQNHFFMLIG-UHFFFAOYSA-N
SMILES: [Na+].[O-]c1ccccc1
CAS DataBase Reference: 433 · 433-27-2(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Ethanol, 1-ethoxy-2,2,2-trifluoro-(433-27-2)
EPA Substance Registry System: 1 · Ethanol, 1-ethoxy-2,2,2-trifluoro- (433-27-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H319
Precautionary statements: 210 · P210-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,T,F
Risk Statements: 10 · 10-22-11-2017/10/22
Safety Statements: 16 · 16-24-23-45-36/37/39
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
RTECS: 9000000 · KK9000000
Hazard Note: Toxic/Flammable
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29110000 · 29110000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: KK9000000
ridadr: UN 1993 3/PG 3
hs_code: 29110000
risk_code: 10-22-11-2017/10/22
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn,T,F
hazard_note: Toxic/Flammable
safety_code: 16-24-23-45-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3
Precautionary statements: P210-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationEthanol, 1-ethoxy-2,2,2-trifluoro-: ACTIVE

Applications

UsesAlternative to gaseous unstable trifluoroacetaldehyde: used to prepare α-trifluoromethylated alcohols for antifungals, antitumor, and chemotherapeutic agents.1,2,3

UsesTrifluoroacetaldehyde Ethyl Hemiacetal is used in the synthesis of peptidomimetic inhibitors of the human cytomegalovirus protease. It is also used in the synthesis of transforming growth factor-β type receptor inhibitors.

Upstream & downstream products

Upstream raw materials

Downstream products

Trifluoroacetaldehyde hydrate 1-Trifluoromethyl-2,3,4,9-tetrahydro-1H-B-carboline 2,2,2-Trifluoroethanol 6-Methyl-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinol 1,1,1-trifluoro-3-nitro-butan-2-ol

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

常州新氟化学有限公司13275212658 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

66 records

New reaction record

HRID 6741As reactantuspto-grants-2006_08

HRID 12074As reactantuspto-grants-2010_06

HRID 12075As reactantuspto-grants-2010_06

HRID 36879As reactantuspto-grants-1995_05

HRID 88361As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 93058As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 195063As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 201270As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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Basic information